CID 25147291

(+/-)-1-[4,4-bis-(hydroxymethyl)-5-methylene-cyclopent-2-enyl]thymine

Structural Information

Molecular Formula
C13H16N2O4
SMILES
CC1=CN(C(=O)NC1=O)C2C=CC(C2=C)(CO)CO
InChI
InChI=1S/C13H16N2O4/c1-8-5-15(12(19)14-11(8)18)10-3-4-13(6-16,7-17)9(10)2/h3-5,10,16-17H,2,6-7H2,1H3,(H,14,18,19)
InChIKey
LJXHQJGDRGRFQP-UHFFFAOYSA-N
Compound name
1-[4,4-bis(hydroxymethyl)-5-methylidenecyclopent-2-en-1-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.111 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.11828 156.3
[M+Na]+ 287.10022 166.9
[M-H]- 263.10372 157.8
[M+NH4]+ 282.14482 172.6
[M+K]+ 303.07416 161.6
[M+H-H2O]+ 247.10826 150.3
[M+HCOO]- 309.10920 174.5
[M+CH3COO]- 323.12485 189.0
[M+Na-2H]- 285.08567 158.0
[M]+ 264.11045 155.9
[M]- 264.11155 155.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.